1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione

C13H21N3O2 — CID 102682523

IUPAC1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCN1CC2CCCNC2C1
InChIInChI=1S/C13H21N3O2/c17-12-3-4-13(18)16(12)7-6-15-8-10-2-1-5-14-11(10)9-15/h10-11,14H,1-9H2
InChIKeyPBDFLODWVKMOCQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.18
Rot. Bonds3

About 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione

1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 102682523) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID102682523
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCN1CC2CCCNC2C1
InChIInChI=1S/C13H21N3O2/c17-12-3-4-13(18)16(12)7-6-15-8-10-2-1-5-14-11(10)9-15/h10-11,14H,1-9H2
InChIKeyPBDFLODWVKMOCQ-UHFFFAOYSA-N
XLogP-0.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione (CID 102682523) is 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCN1CC2CCCNC2C1.
What is the InChIKey of 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is PBDFLODWVKMOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c17-12-3-4-13(18)16(12)7-6-15-8-10-2-1-5-14-11(10)9-15/h10-11,14H,1-9H2.
What are the key properties of 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione?
1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 251.33 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 102682523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).